<div>Thank you so much! <br></div><div>I will open another topic to see if someone knows about the velocity units.</div><div>Best<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Frederick Stein schrieb am Mittwoch, 16. März 2022 um 16:28:02 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>From CP2K 8.1 on, the MP2 section should look like this<br></div><div>
<span> &WF_CORRELATION</span></div><div><span> &RI_MP2</span></div><div><span># It is not necessary to set this section but its options determine accuracy and performance of your calculation<br></span></div><div><span> &CPHF</span></div><div><span># As tight as necessary, as high as possible<br></span></div><div><span> EPS_CONV 1.0E-4</span></div><div><span># Large enough to converge your structures, default is usually good enough<br></span></div><div><span> MAX_ITER 30<br></span></div><div><span> &END CPHF<br></span></div><div><span> &END<br></span></div><div><span> &INTEGRALS<br></span></div><div><span> &WFC_GPW</span></div><div><span># Check the convergence of this cutoff (forces)</span></div><div><span># Cutoffs of 150-200 Ry are usually sufficient and cause much lower costs<br></span></div><div><span> CUTOFF 300</span></div><div><span> REL_CUTOFF 50</span></div><div><span> EPS_FILTER 1.0E-12</span></div><div><span> EPS_GRID 1.0E-8</span></div><div><span> &END</span></div><div><span> &END<br></span></div><div><span> MEMORY 1200</span></div><div><span> NUMBER_PROC 1</span></div><div><span>&END</span>
</div><div><br></div><div>But I cannot help with the velocities.</div><div><br></div><div>Try some force calculations first to check all parameters (RUN_TYPE ENERGY_FORCE)<br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 15:04:57 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>I have now set up an input for mp2-AIMD with the current input format, does this look correct? It confuses me a bit thet the MP2 method is a subsection of DFT...</div><div>Which unit does CP2K expect for the velocities? Can I set the units somewhere?</div><div>Many thanks and best</div><div>Thorren<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 13:49:11 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thank you!<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Frederick Stein schrieb am Mittwoch, 16. März 2022 um 12:54:55 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Thorren,</div><div><br></div><div>At least for the WF_CORRELATION section, I can tell you, it will not work anymore. For reference, check our manual (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html&source=gmail&ust=1647590132693000&usg=AFQjCNGaiW8dv0zZ-HpodnWzsOu7HfVMIQ">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html</a>). The major changes are</div><div>- remove the METHOD keyword</div><div>- move the CPHF section into the RI_MP2 section</div><div>- wrap the WFC_GPW section into an additional INTEGRALS section</div><div><br></div><div>Furthermore, remove the RI_AUX_BASIS_SET keywords in the KIND sections and use something like 'BASIS_SET RI_AUX RI_TZ'.</div><div>If you use the CP2K trunk, replace the LIBXC section with functional <your-libxc-functional> by a section of name
<your-libxc-functional>. The manual will tell you all available functionals and their parameters.</div><div><br></div><div>HTH</div><div><br></div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 12:14:47 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi everyone, <br></div><div><br></div><div>I found this input for running MP2 dynamics using a multiple timestep scheme in the SI of this publication from 2015: <a href="https://doi.org/10.1063/1.4927325" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://doi.org/10.1063/1.4927325&source=gmail&ust=1647590132693000&usg=AFQjCNFX2GBLrGOgSv79APN1jzSYZhIGwQ">https://doi.org/10.1063/1.4927325</a> <br></div><div>Will this input still work when I use it with the current version of CP2K?</div><div><br></div><div>Many thanks and best</div><div>Thorren Kirschbaum<br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/31502dae-7799-4b15-90f0-892c88ac6586n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/31502dae-7799-4b15-90f0-892c88ac6586n%40googlegroups.com</a>.<br />